Tractable nonlocal correlation density functionals for flat surfaces and slabs

Citation
H. Rydberg et al., Tractable nonlocal correlation density functionals for flat surfaces and slabs, PHYS REV B, 62(11), 2000, pp. 6997-7006
Citations number
39
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
11
Year of publication
2000
Pages
6997 - 7006
Database
ISI
SICI code
0163-1829(20000915)62:11<6997:TNCDFF>2.0.ZU;2-D
Abstract
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is describ ed, i.e., one that is applicable at short distances. A very efficient metho d to calculate the resulting expressions in the case of flat surfaces, a me thod leading to an order reduction in computational complexity, is presente d. Results for the interaction of two parallel jellium slabs are shown to a gree with those of a recent, more elaborate calculation [J.F. Dobson and J. Wang, Phys. Rev. Lett. 82, 2123, (1999)]. The method is easy to use; its i nput consists of the electron density of the system, and we show that it ca n be successfully approximated by the electron densities of the interacting fragments. Results for the surface correlation energy of jellium compare v ery well with those of other studies. The correlation-interaction energy be tween two parallel jellia is calculated for all separations d, and substant ial saturation effects are predicted.